
 CHEMBL3577175

 94 94  0  0  0  0  0  0  0  0999 V2000
   18.6674    3.5260   17.3849 C   0  0  0  0  0
   17.9850    4.5320   16.4722 C   0  0  0  0  0
   18.4390    4.3714   15.0216 C   0  0  0  0  0
   17.7569    5.3937   14.1115 C   0  0  0  0  0
   18.1805    5.2133   12.6531 C   0  0  0  0  0
   17.5043    6.2455   11.7499 C   0  0  0  0  0
   17.8936    6.0451   10.2848 C   0  0  0  0  0
   17.2245    7.0872    9.3879 C   0  0  0  0  0
   17.5776    6.8646    7.9170 C   0  0  0  0  0
   16.9239    7.9207    7.0254 C   0  0  0  0  0
   17.2436    7.6775    5.5502 C   0  0  0  0  0
   16.6238    8.7587    4.6649 C   0  0  0  0  0
   16.9232    8.5064    3.1871 C   0  0  0  0  0
   16.3647    9.6268    2.3132 C   0  0  0  0  0
   16.6610    9.3857    0.8336 C   0  0  0  0  0
   16.1255   10.4498    0.0364 O   0  0  0  0  0
   16.9381   11.5487   -0.0330 C   0  0  0  0  0
   16.3861   12.7702    0.3457 C   0  0  0  0  0
   17.1526   13.9324    0.2735 C   0  0  0  0  0
   18.4649   13.8755   -0.1986 C   0  0  0  0  0
   19.0187   12.6556   -0.6088 C   0  0  0  0  0
   18.2389   11.4920   -0.5335 C   0  0  0  0  0
   20.4192   12.5987   -1.1651 C   0  0  0  0  0
   20.4123   12.5554   -2.6880 C   0  0  0  0  0
   21.8211   12.4749   -3.2094 C   0  0  0  0  0
   22.7284   13.2252   -2.8779 O   0  0  0  0  0
   21.9331   11.4810   -4.1333 O   0  0  0  0  0
   23.2361   11.2974   -4.7058 C   0  0  0  0  0
   23.3368   11.9013   -6.1111 C   0  0  0  0  0
   23.0110   13.3987   -6.1492 C   0  0  0  0  0
   23.0261   13.8466   -7.4999 O   0  0  0  0  0
   22.7305   15.4027   -7.7396 P   0  0  0  0  0
   21.6559   15.9986   -6.8929 O   0  0  0  0  0
   24.1841   16.0427   -7.5358 O   0  0  0  0  0
   22.5310   15.5417   -9.3238 O   0  0  0  0  0
   22.0645   16.7972   -9.7999 C   0  0  0  0  0
   21.8076   16.7207  -11.3063 C   0  0  0  0  0
   20.5196   15.9273  -11.5483 C   0  0  0  0  0
   20.4088   14.7135  -11.6017 O   0  0  0  0  0
   19.4232   16.7113  -11.6760 O   0  0  0  0  0
   21.7000   18.0831  -11.8941 N   0  0  0  0  0
   24.6582   11.6667   -6.6221 O   0  0  0  0  0
   18.3197    3.6524   18.4150 H   0  0  0  0  0
   19.7537    3.6609   17.3740 H   0  0  0  0  0
   18.4449    2.5001   17.0745 H   0  0  0  0  0
   18.2087    5.5461   16.8232 H   0  0  0  0  0
   16.8989    4.3981   16.5384 H   0  0  0  0  0
   18.2076    3.3569   14.6749 H   0  0  0  0  0
   19.5273    4.4937   14.9600 H   0  0  0  0  0
   18.0088    6.4076   14.4454 H   0  0  0  0  0
   16.6681    5.2882   14.1917 H   0  0  0  0  0
   17.9186    4.2024   12.3176 H   0  0  0  0  0
   19.2698    5.3099   12.5701 H   0  0  0  0  0
   17.7867    7.2553   12.0714 H   0  0  0  0  0
   16.4151    6.1664   11.8527 H   0  0  0  0  0
   17.6008    5.0386    9.9619 H   0  0  0  0  0
   18.9830    6.1148   10.1793 H   0  0  0  0  0
   17.5397    8.0919    9.6949 H   0  0  0  0  0
   16.1361    7.0374    9.5141 H   0  0  0  0  0
   17.2475    5.8654    7.6077 H   0  0  0  0  0
   18.6664    6.8997    7.7895 H   0  0  0  0  0
   17.2758    8.9169    7.3199 H   0  0  0  0  0
   15.8369    7.9057    7.1713 H   0  0  0  0  0
   16.8658    6.6927    5.2496 H   0  0  0  0  0
   18.3309    7.6649    5.4062 H   0  0  0  0  0
   17.0171    9.7398    4.9583 H   0  0  0  0  0
   15.5382    8.7865    4.8191 H   0  0  0  0  0
   16.4892    7.5466    2.8818 H   0  0  0  0  0
   18.0075    8.4336    3.0386 H   0  0  0  0  0
   16.7922   10.5867    2.6268 H   0  0  0  0  0
   15.2807    9.7191    2.4549 H   0  0  0  0  0
   16.1555    8.4689    0.5086 H   0  0  0  0  0
   17.7314    9.2257    0.6618 H   0  0  0  0  0
   15.3619   12.8142    0.7049 H   0  0  0  0  0
   16.7254   14.8837    0.5795 H   0  0  0  0  0
   19.0478   14.7926   -0.2556 H   0  0  0  0  0
   18.6439   10.5481   -0.8871 H   0  0  0  0  0
   20.9328   11.7167   -0.7602 H   0  0  0  0  0
   20.9953   13.4622   -0.8084 H   0  0  0  0  0
   19.9412   13.4471   -3.1170 H   0  0  0  0  0
   19.8424   11.6872   -3.0403 H   0  0  0  0  0
   23.4095   10.2163   -4.7691 H   0  0  0  0  0
   24.0364   11.6758   -4.0573 H   0  0  0  0  0
   22.6434   11.3787   -6.7804 H   0  0  0  0  0
   23.7557   13.9705   -5.5856 H   0  0  0  0  0
   22.0158   13.5904   -5.7385 H   0  0  0  0  0
   24.8304   15.6165   -8.1265 H   0  0  0  0  0
   22.8377   17.5430   -9.5826 H   0  0  0  0  0
   21.1520   17.0775   -9.2615 H   0  0  0  0  0
   22.6205   16.1925  -11.8173 H   0  0  0  0  0
   18.6921   16.0661  -11.7872 H   0  0  0  0  0
   20.8160   18.4844  -11.5637 H   0  0  0  0  0
   21.5624   17.9837  -12.9012 H   0  0  0  0  0
   25.2686   12.2729   -6.1678 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  2 47  1  0  0  0
  3  4  1  0  0  0
  3 48  1  0  0  0
  3 49  1  0  0  0
  4  5  1  0  0  0
  4 50  1  0  0  0
  4 51  1  0  0  0
  5  6  1  0  0  0
  5 52  1  0  0  0
  5 53  1  0  0  0
  6  7  1  0  0  0
  6 54  1  0  0  0
  6 55  1  0  0  0
  7  8  1  0  0  0
  7 56  1  0  0  0
  7 57  1  0  0  0
  8  9  1  0  0  0
  8 58  1  0  0  0
  8 59  1  0  0  0
  9 10  1  0  0  0
  9 60  1  0  0  0
  9 61  1  0  0  0
 10 11  1  0  0  0
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 20 21  1  0  0  0
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 27 28  1  0  0  0
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 29 42  1  0  0  0
 29 30  1  0  0  0
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 30 31  1  0  0  0
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 31 32  1  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 87  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 88  1  0  0  0
 36 89  1  0  0  0
 37 41  1  0  0  0
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 38 40  1  0  0  0
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 42 94  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577175

>  <PubChem CID>
122177521

>  <Formula>
C30H52NO10P

>  <Molecular Weight>
617.717000

>  <IUPAC Name>
(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[3-(3-pentadecoxyphenyl)propanoyloxy]propoxy]phosphoryl]oxypropanoic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCCCCCCCCCCCCOC1=CC=CC(=C1)CCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCOC1=CC=CC(=C1)CCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C30H52NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-38-27-17-15-16-25(21-27)18-19-29(33)39-22-26(32)23-40-42(36,37)41-24-28(31)30(34)35/h15-17,21,26,28,32H,2-14,18-20,22-24,31H2,1H3,(H,34,35)(H,36,37)/t26-,28+/m1/s1

>  <InChI Key>
WQJJSZPJURMPSD-IAPPQJPRSA-N

